5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase编号: 342819
• 分子式: C23H25ClFN3O4S
• 平均质量: 493.9787032
• 单一同位素质量: 493.1238332
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2c(ccs2)Cl)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C23H25ClFN3O4S/c1-32-11-10-28-21(30)23(26-22(28)31,14-15-3-2-4-17(25)13-15)16-5-8-27(9-6-16)20(29)19-18(24)7-12-33-19/h2-4,7,12-13,16H,5-6,8-11,14H2,1H3,(H,26,31)
• InChIKey: BXOMIQQPRFRNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3-chlorothiophene-2-carbonyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(3-chloro-2-thienyl)carbonyl]-4-piperidinyl}-5-(3-fluorobenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.018233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2556193
• LogD (pH = 7.4): 3.2545993
• Log P: 3.2556322
• 摩尔折射率: 123.1858 cm^3
• 极化性: 46.9177 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.78
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6